3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile

C14H18N2O2S — CID 115480092

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile
SMILESCNC(C)(C#N)CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18N2O2S/c1-14(9-15,16-2)10-19-11-4-5-12-13(8-11)18-7-3-6-17-12/h4-5,8,16H,3,6-7,10H2,1-2H3
InChIKeyLJKHZLUNHBOAFE-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.44
Rot. Bonds4

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile (PubChem CID 115480092) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile
PubChem CID115480092
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile
SMILESCNC(C)(C#N)CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18N2O2S/c1-14(9-15,16-2)10-19-11-4-5-12-13(8-11)18-7-3-6-17-12/h4-5,8,16H,3,6-7,10H2,1-2H3
InChIKeyLJKHZLUNHBOAFE-UHFFFAOYSA-N
XLogP2.44
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile
CID 115480086
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 115480090
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
CID 115480492
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile
CID 113318553
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 115479467
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine
CID 115480334
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 115480048
N-(4-tert-butylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652743
7-[2-(chloromethyl)prop-2-enylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 103066331
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile
CID 115129114
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile (CID 115480092) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile is CNC(C)(C#N)CSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile?
The InChIKey is LJKHZLUNHBOAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-14(9-15,16-2)10-19-11-4-5-12-13(8-11)18-7-3-6-17-12/h4-5,8,16H,3,6-7,10H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile has a molecular weight of 278.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile is sourced from PubChem (CID 115480092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).